13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride

C33H45Cl2N3O4 — CID 66795728

About 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride

13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride (PubChem CID 66795728) has the molecular formula C33H45Cl2N3O4 and a molecular weight of 618.65 g/mol. Its IUPAC name is 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
• PubChem CID: 66795728
• Molecular Formula: C33H45Cl2N3O4
• Molecular Weight: 618.65 g/mol
• Exact Mass: 617.28
• IUPAC Name: 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
• SMILES: COCCN(CCN1CCCCC1)c1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.Cl.Cl
• InChI: InChI=1S/C33H43N3O4.2ClH/c1-39-21-19-35(18-17-34-15-6-3-7-16-34)28-12-8-11-27-31-30(24-9-4-2-5-10-24)26-14-13-25(33(37)38)23-29(26)36(31)20-22-40-32(27)28;;/h8,11-14,23-24H,2-7,9-10,15-22H2,1H3,(H,37,38);2*1H
• InChIKey: AVBQDTIHMKUKKL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?

The IUPAC name of 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride (CID 66795728) is 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride.

What is the SMILES notation for 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?

The canonical SMILES for 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride is COCCN(CCN1CCCCC1)c1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.Cl.Cl.

What is the InChIKey of 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?

The InChIKey is AVBQDTIHMKUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4.2ClH/c1-39-21-19-35(18-17-34-15-6-3-7-16-34)28-12-8-11-27-31-30(24-9-4-2-5-10-24)26-14-13-25(33(37)38)23-29(26)36(31)20-22-40-32(27)28;;/h8,11-14,23-24H,2-7,9-10,15-22H2,1H3,(H,37,38);2*1H.

What are the key properties of 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?

13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride has a molecular weight of 618.65 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride is sourced from PubChem (CID 66795728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).